1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol

C31H42N2O2 — CID 18740019

IUPAC1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol
SMILESOC(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H42N2O2/c34-29(31-20-24-17-25(21-31)19-26(18-24)22-31)23-33-13-11-32(12-14-33)15-16-35-30(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-10,24-26,29-30,34H,11-23H2
InChIKeyFUAMGYISMIHRQL-UHFFFAOYSA-N
MW474.69 g/mol
LogP4.99
Rot. Bonds9

About 1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol

1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol (PubChem CID 18740019) has the molecular formula C31H42N2O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol
PubChem CID18740019
Molecular FormulaC31H42N2O2
Molecular Weight474.69 g/mol
Exact Mass474.32
IUPAC Name1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol
SMILESOC(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H42N2O2/c34-29(31-20-24-17-25(21-31)19-26(18-24)22-31)23-33-13-11-32(12-14-33)15-16-35-30(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-10,24-26,29-30,34H,11-23H2
InChIKeyFUAMGYISMIHRQL-UHFFFAOYSA-N
XLogP4.99
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.69
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-adamantyl)propyl]-4-(2-benzhydryloxyethyl)piperazine;ethane
CID 91207108
(2S)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propan-2-ol
CID 10338239
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
1-[1-(2-benzhydryloxyethyl)piperidin-4-yl]ethanol
CID 111114119
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenylpropan-1-ol;ethane
CID 91244751
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
CID 54584728
1-(2-benzhydryloxyethyl)piperazine chloride
CID 53314194
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
1-(2-benzhydryloxyethyl)-4-benzylpiperidine
CID 127026610
1-(2-benzhydryloxyethyl)-4-(3-phenylbut-3-enyl)piperazine
CID 24825327
(1S)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylpropan-1-ol
CID 10027543
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanamide;hydrate;hydrochloride
CID 21152175

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol?
The IUPAC name of 1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol (CID 18740019) is 1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol.
What is the SMILES notation for 1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol?
The canonical SMILES for 1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol is OC(CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol?
The InChIKey is FUAMGYISMIHRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O2/c34-29(31-20-24-17-25(21-31)19-26(18-24)22-31)23-33-13-11-32(12-14-33)15-16-35-30(27-7-3-1-4-8-27)28-9-5-2-6-10-28/h1-10,24-26,29-30,34H,11-23H2.
What are the key properties of 1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol?
1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol has a molecular weight of 474.69 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethanol is sourced from PubChem (CID 18740019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).